Grain boundaries (GBs) are central defects for describing polycrystalline materials, and
playing major role in a wide-range of physical properties of polycrystals. Control over GB …

First-principles studies on the intrinsic mechanical properties of various materials and
systems through ab initio tensile and shear testing simulations based on density-functional …

Recent developments in density functional theory (DFT) methods applicable to studies of
large periodic systems are outlined. During the past three decades, DFT has become an …

Molecular dynamics (MD) simulations confirm that normal grain boundary (GB) motion must
often be coupled to tangential translation of grains and will then produce shear deformation …

Atomic-level modeling of materials provides fundamental insights into phase stability,
structure and properties of crystalline defects, and to physical mechanisms of many …

Conventional models for grain growth are based on the assumption that grain boundary
(GB) velocity is proportional to GB mean curvature. We demonstrate via a series of …

Grain-boundary (GB) structure and properties are usually analyzed in terms of ground-state
(minimum-energy) GB states. However, global equilibrium is rarely achieved in materials. In …

Experimental and computational studies of γ-Al2O3 show that 70±2% of Al ions occupy
octahedral interstitial sites in the fcc oxygen structure, and the rest tetrahedral sites. The …

Purpose: Selective infiltration etching (SIE) is a newly developed surface treatment used to
modify the surface of zirconia‐based materials, rendering them ready for bonding to resin …

The Frank–Bilby equation (FBE) can give many solutions for the dislocation content of a
grain boundary (GB); most of them are considered to have little physical reality except in …